USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 CYS SG : rot -132:sc= 0.797 USER MOD Set 1.2: A 24 CYS SG : rot -130:sc= 1.43 USER MOD Set 1.3: A 36 HIS : no HD1:sc= 0.462 K(o=2.9,f=-11!) USER MOD Set 1.4: A 40 CYS SG : rot 85:sc= 0.203 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 34 ASN : amide:sc= -0.106 K(o=-0.11,f=-1.2) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.320 1.671 21.061 1.00 0.00 N ATOM 244 CA LEU A 18 25.406 2.571 20.351 1.00 0.00 C ATOM 245 C LEU A 18 24.075 1.848 20.063 1.00 0.00 C ATOM 246 O LEU A 18 23.974 0.625 20.187 1.00 0.00 O ATOM 247 CB LEU A 18 26.059 3.029 19.024 1.00 0.00 C ATOM 248 CG LEU A 18 27.410 3.773 19.117 1.00 0.00 C ATOM 249 CD1 LEU A 18 27.960 4.029 17.713 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.305 5.123 19.823 1.00 0.00 C ATOM 0 HA LEU A 18 25.204 3.444 20.972 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.202 2.149 18.397 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.352 3.678 18.507 1.00 0.00 H new ATOM 0 HG LEU A 18 28.069 3.129 19.700 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.913 4.554 17.785 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.108 3.078 17.201 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.252 4.638 17.150 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.287 5.594 19.855 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.612 5.765 19.279 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.940 4.975 20.839 1.00 0.00 H new ATOM 262 N ARG A 19 23.067 2.589 19.597 1.00 0.00 N ATOM 263 CA ARG A 19 21.816 2.056 19.025 1.00 0.00 C ATOM 264 C ARG A 19 21.537 2.749 17.690 1.00 0.00 C ATOM 265 O ARG A 19 21.822 3.940 17.547 1.00 0.00 O ATOM 266 CB ARG A 19 20.673 2.269 20.037 1.00 0.00 C ATOM 267 CG ARG A 19 19.302 1.700 19.614 1.00 0.00 C ATOM 268 CD ARG A 19 19.219 0.166 19.676 1.00 0.00 C ATOM 269 NE ARG A 19 19.062 -0.318 21.064 1.00 0.00 N ATOM 270 CZ ARG A 19 17.933 -0.428 21.746 1.00 0.00 C ATOM 271 NH1 ARG A 19 16.775 -0.117 21.234 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 17.945 -0.859 22.975 1.00 0.00 N ATOM 0 H ARG A 19 23.094 3.609 19.605 1.00 0.00 H new ATOM 0 HA ARG A 19 21.901 0.987 18.832 1.00 0.00 H new ATOM 0 HB2 ARG A 19 20.960 1.814 20.985 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.564 3.338 20.217 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.530 2.122 20.257 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.083 2.025 18.597 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.378 -0.177 19.074 1.00 0.00 H new ATOM 0 HD3 ARG A 19 20.120 -0.265 19.240 1.00 0.00 H new ATOM 0 HE ARG A 19 19.915 -0.597 21.548 1.00 0.00 H new ATOM 0 HH11 ARG A 19 16.717 0.225 20.275 1.00 0.00 H new ATOM 0 HH12 ARG A 19 15.927 -0.216 21.793 1.00 0.00 H new ATOM 0 HH21 ARG A 19 18.828 -1.114 23.417 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.071 -0.941 23.495 1.00 0.00 H new ATOM 286 N ARG A 20 20.973 2.006 16.731 1.00 0.00 N ATOM 287 CA ARG A 20 20.673 2.463 15.361 1.00 0.00 C ATOM 288 C ARG A 20 19.169 2.366 15.093 1.00 0.00 C ATOM 289 O ARG A 20 18.551 1.346 15.412 1.00 0.00 O ATOM 290 CB ARG A 20 21.468 1.641 14.322 1.00 0.00 C ATOM 291 CG ARG A 20 22.975 1.492 14.625 1.00 0.00 C ATOM 292 CD ARG A 20 23.364 0.073 15.066 1.00 0.00 C ATOM 293 NE ARG A 20 23.398 -0.859 13.919 1.00 0.00 N ATOM 294 CZ ARG A 20 23.602 -2.163 13.957 1.00 0.00 C ATOM 295 NH1 ARG A 20 23.744 -2.814 15.078 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 23.671 -2.848 12.852 1.00 0.00 N ATOM 0 H ARG A 20 20.702 1.035 16.889 1.00 0.00 H new ATOM 0 HA ARG A 20 20.978 3.505 15.267 1.00 0.00 H new ATOM 0 HB2 ARG A 20 21.026 0.647 14.252 1.00 0.00 H new ATOM 0 HB3 ARG A 20 21.354 2.110 13.345 1.00 0.00 H new ATOM 0 HG2 ARG A 20 23.546 1.759 13.736 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.254 2.198 15.407 1.00 0.00 H new ATOM 0 HD2 ARG A 20 24.342 0.095 15.547 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.651 -0.287 15.808 1.00 0.00 H new ATOM 0 HE ARG A 20 23.247 -0.450 12.997 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.699 -2.315 15.967 1.00 0.00 H new ATOM 0 HH12 ARG A 20 23.900 -3.822 15.066 1.00 0.00 H new ATOM 0 HH21 ARG A 20 23.567 -2.377 11.953 1.00 0.00 H new ATOM 0 HH22 ARG A 20 23.829 -3.855 12.885 1.00 0.00 H new ATOM 310 N CYS A 21 18.585 3.417 14.518 1.00 0.00 N ATOM 311 CA CYS A 21 17.148 3.523 14.256 1.00 0.00 C ATOM 312 C CYS A 21 16.817 3.027 12.833 1.00 0.00 C ATOM 313 O CYS A 21 17.248 3.622 11.840 1.00 0.00 O ATOM 314 CB CYS A 21 16.751 4.984 14.500 1.00 0.00 C ATOM 315 SG CYS A 21 14.948 5.171 14.405 1.00 0.00 S ATOM 0 H CYS A 21 19.109 4.238 14.214 1.00 0.00 H new ATOM 0 HA CYS A 21 16.568 2.885 14.923 1.00 0.00 H new ATOM 0 HB2 CYS A 21 17.106 5.306 15.479 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.230 5.626 13.761 1.00 0.00 H new ATOM 0 HG CYS A 21 14.656 6.185 13.645 1.00 0.00 H new ATOM 320 N SER A 22 16.048 1.937 12.732 1.00 0.00 N ATOM 321 CA SER A 22 15.675 1.261 11.471 1.00 0.00 C ATOM 322 C SER A 22 14.836 2.102 10.492 1.00 0.00 C ATOM 323 O SER A 22 14.614 1.681 9.353 1.00 0.00 O ATOM 324 CB SER A 22 14.942 -0.052 11.782 1.00 0.00 C ATOM 325 OG SER A 22 13.770 0.191 12.550 1.00 0.00 O ATOM 0 H SER A 22 15.651 1.480 13.553 1.00 0.00 H new ATOM 0 HA SER A 22 16.619 1.079 10.957 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.675 -0.553 10.852 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.606 -0.724 12.326 1.00 0.00 H new ATOM 0 HG SER A 22 13.318 -0.659 12.735 1.00 0.00 H new ATOM 331 N GLN A 23 14.395 3.296 10.906 1.00 0.00 N ATOM 332 CA GLN A 23 13.582 4.230 10.115 1.00 0.00 C ATOM 333 C GLN A 23 14.145 5.672 10.070 1.00 0.00 C ATOM 334 O GLN A 23 13.542 6.530 9.417 1.00 0.00 O ATOM 335 CB GLN A 23 12.118 4.163 10.594 1.00 0.00 C ATOM 336 CG GLN A 23 11.912 4.576 12.062 1.00 0.00 C ATOM 337 CD GLN A 23 10.464 4.410 12.531 1.00 0.00 C ATOM 338 OE1 GLN A 23 9.501 4.662 11.815 1.00 0.00 O ATOM 339 NE2 GLN A 23 10.244 3.964 13.751 1.00 0.00 N ATOM 0 H GLN A 23 14.603 3.653 11.839 1.00 0.00 H new ATOM 0 HA GLN A 23 13.623 3.910 9.074 1.00 0.00 H new ATOM 0 HB2 GLN A 23 11.510 4.808 9.959 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.750 3.146 10.460 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.565 3.978 12.697 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.212 5.616 12.187 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.030 3.748 14.364 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.288 3.835 14.082 1.00 0.00 H new ATOM 348 N CYS A 24 15.314 5.919 10.685 1.00 0.00 N ATOM 349 CA CYS A 24 15.985 7.231 10.723 1.00 0.00 C ATOM 350 C CYS A 24 17.480 7.176 10.317 1.00 0.00 C ATOM 351 O CYS A 24 18.018 8.167 9.818 1.00 0.00 O ATOM 352 CB CYS A 24 15.858 7.844 12.133 1.00 0.00 C ATOM 353 SG CYS A 24 14.158 7.870 12.776 1.00 0.00 S ATOM 0 H CYS A 24 15.832 5.194 11.182 1.00 0.00 H new ATOM 0 HA CYS A 24 15.481 7.854 9.984 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.488 7.280 12.821 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.243 8.863 12.111 1.00 0.00 H new ATOM 0 HG CYS A 24 13.878 9.061 13.215 1.00 0.00 H new ATOM 358 N GLY A 25 18.166 6.045 10.533 1.00 0.00 N ATOM 359 CA GLY A 25 19.577 5.823 10.172 1.00 0.00 C ATOM 360 C GLY A 25 20.622 6.500 11.078 1.00 0.00 C ATOM 361 O GLY A 25 21.820 6.265 10.902 1.00 0.00 O ATOM 0 H GLY A 25 17.742 5.231 10.978 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.767 4.750 10.172 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.729 6.173 9.151 1.00 0.00 H new ATOM 365 N ILE A 26 20.201 7.323 12.044 1.00 0.00 N ATOM 366 CA ILE A 26 21.059 7.933 13.076 1.00 0.00 C ATOM 367 C ILE A 26 21.602 6.879 14.066 1.00 0.00 C ATOM 368 O ILE A 26 20.993 5.822 14.263 1.00 0.00 O ATOM 369 CB ILE A 26 20.280 9.076 13.784 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.100 9.925 14.781 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.027 8.556 14.513 1.00 0.00 C ATOM 372 CD1 ILE A 26 22.337 10.603 14.178 1.00 0.00 C ATOM 0 H ILE A 26 19.222 7.594 12.136 1.00 0.00 H new ATOM 0 HA ILE A 26 21.938 8.366 12.600 1.00 0.00 H new ATOM 0 HB ILE A 26 20.007 9.730 12.956 1.00 0.00 H new ATOM 0 HG12 ILE A 26 20.451 10.692 15.203 1.00 0.00 H new ATOM 0 HG13 ILE A 26 21.418 9.287 15.606 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.514 9.389 14.993 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.358 8.083 13.794 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.322 7.827 15.268 1.00 0.00 H new ATOM 0 HD11 ILE A 26 22.850 11.177 14.950 1.00 0.00 H new ATOM 0 HD12 ILE A 26 23.011 9.844 13.782 1.00 0.00 H new ATOM 0 HD13 ILE A 26 22.030 11.271 13.373 1.00 0.00 H new ATOM 384 N LEU A 27 22.727 7.191 14.720 1.00 0.00 N ATOM 385 CA LEU A 27 23.329 6.406 15.800 1.00 0.00 C ATOM 386 C LEU A 27 23.487 7.274 17.056 1.00 0.00 C ATOM 387 O LEU A 27 24.105 8.340 16.993 1.00 0.00 O ATOM 388 CB LEU A 27 24.702 5.838 15.385 1.00 0.00 C ATOM 389 CG LEU A 27 24.666 4.739 14.308 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.709 5.286 12.881 1.00 0.00 C ATOM 391 CD2 LEU A 27 25.873 3.811 14.473 1.00 0.00 C ATOM 0 H LEU A 27 23.263 8.031 14.501 1.00 0.00 H new ATOM 0 HA LEU A 27 22.665 5.569 16.015 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.320 6.659 15.021 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.193 5.437 16.272 1.00 0.00 H new ATOM 0 HG LEU A 27 23.721 4.215 14.450 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.681 4.458 12.173 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.850 5.936 12.714 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.627 5.855 12.737 1.00 0.00 H new ATOM 0 HD21 LEU A 27 25.843 3.035 13.708 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.792 4.388 14.369 1.00 0.00 H new ATOM 0 HD23 LEU A 27 25.845 3.349 15.460 1.00 0.00 H new ATOM 403 N LEU A 28 22.961 6.804 18.193 1.00 0.00 N ATOM 404 CA LEU A 28 23.031 7.483 19.497 1.00 0.00 C ATOM 405 C LEU A 28 23.696 6.560 20.542 1.00 0.00 C ATOM 406 O LEU A 28 23.518 5.342 20.454 1.00 0.00 O ATOM 407 CB LEU A 28 21.621 7.876 20.003 1.00 0.00 C ATOM 408 CG LEU A 28 20.750 8.865 19.201 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.521 10.076 18.680 1.00 0.00 C ATOM 410 CD2 LEU A 28 19.997 8.195 18.053 1.00 0.00 C ATOM 0 H LEU A 28 22.460 5.916 18.235 1.00 0.00 H new ATOM 0 HA LEU A 28 23.624 8.388 19.365 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.048 6.955 20.108 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.742 8.292 21.003 1.00 0.00 H new ATOM 0 HG LEU A 28 20.021 9.228 19.925 1.00 0.00 H new ATOM 0 HD11 LEU A 28 20.845 10.727 18.126 1.00 0.00 H new ATOM 0 HD12 LEU A 28 21.947 10.625 19.520 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.323 9.741 18.022 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.401 8.940 17.525 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.711 7.745 17.363 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.341 7.421 18.451 1.00 0.00 H new ATOM 422 N PRO A 29 24.425 7.103 21.540 1.00 0.00 N ATOM 423 CA PRO A 29 25.056 6.306 22.595 1.00 0.00 C ATOM 424 C PRO A 29 24.043 5.735 23.602 1.00 0.00 C ATOM 425 O PRO A 29 23.726 4.547 23.548 1.00 0.00 O ATOM 426 CB PRO A 29 26.111 7.230 23.224 1.00 0.00 C ATOM 427 CG PRO A 29 25.583 8.643 22.960 1.00 0.00 C ATOM 428 CD PRO A 29 24.843 8.498 21.632 1.00 0.00 C ATOM 0 HA PRO A 29 25.524 5.406 22.195 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.221 7.039 24.292 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.091 7.081 22.771 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.919 8.980 23.756 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.393 9.369 22.892 1.00 0.00 H new ATOM 0 HD2 PRO A 29 23.981 9.164 21.593 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.490 8.765 20.796 1.00 0.00 H new ATOM 436 N LEU A 30 23.528 6.572 24.514 1.00 0.00 N ATOM 437 CA LEU A 30 22.622 6.193 25.613 1.00 0.00 C ATOM 438 C LEU A 30 21.862 7.411 26.191 1.00 0.00 C ATOM 439 O LEU A 30 20.634 7.403 26.114 1.00 0.00 O ATOM 440 CB LEU A 30 23.422 5.438 26.708 1.00 0.00 C ATOM 441 CG LEU A 30 23.119 3.927 26.771 1.00 0.00 C ATOM 442 CD1 LEU A 30 24.228 3.195 27.529 1.00 0.00 C ATOM 443 CD2 LEU A 30 21.788 3.657 27.478 1.00 0.00 C ATOM 0 H LEU A 30 23.738 7.570 24.508 1.00 0.00 H new ATOM 0 HA LEU A 30 21.858 5.526 25.214 1.00 0.00 H new ATOM 0 HB2 LEU A 30 24.488 5.578 26.527 1.00 0.00 H new ATOM 0 HB3 LEU A 30 23.202 5.884 27.678 1.00 0.00 H new ATOM 0 HG LEU A 30 23.061 3.563 25.745 1.00 0.00 H new ATOM 0 HD11 LEU A 30 24.001 2.129 27.566 1.00 0.00 H new ATOM 0 HD12 LEU A 30 25.179 3.346 27.018 1.00 0.00 H new ATOM 0 HD13 LEU A 30 24.295 3.587 28.544 1.00 0.00 H new ATOM 0 HD21 LEU A 30 21.602 2.583 27.507 1.00 0.00 H new ATOM 0 HD22 LEU A 30 21.831 4.045 28.496 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.981 4.150 26.936 1.00 0.00 H new ATOM 455 N PRO A 31 22.528 8.492 26.670 1.00 0.00 N ATOM 456 CA PRO A 31 21.853 9.688 27.210 1.00 0.00 C ATOM 457 C PRO A 31 21.229 10.619 26.146 1.00 0.00 C ATOM 458 O PRO A 31 20.610 11.629 26.489 1.00 0.00 O ATOM 459 CB PRO A 31 22.924 10.416 28.032 1.00 0.00 C ATOM 460 CG PRO A 31 24.220 10.053 27.316 1.00 0.00 C ATOM 461 CD PRO A 31 23.969 8.607 26.898 1.00 0.00 C ATOM 0 HA PRO A 31 20.992 9.383 27.804 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.759 11.493 28.044 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.930 10.083 29.070 1.00 0.00 H new ATOM 0 HG2 PRO A 31 24.404 10.698 26.457 1.00 0.00 H new ATOM 0 HG3 PRO A 31 25.086 10.142 27.973 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.527 8.361 25.995 1.00 0.00 H new ATOM 0 HD3 PRO A 31 24.297 7.915 27.674 1.00 0.00 H new ATOM 469 N ILE A 32 21.384 10.287 24.857 1.00 0.00 N ATOM 470 CA ILE A 32 20.799 11.005 23.706 1.00 0.00 C ATOM 471 C ILE A 32 19.764 10.118 22.986 1.00 0.00 C ATOM 472 O ILE A 32 18.814 10.629 22.389 1.00 0.00 O ATOM 473 CB ILE A 32 21.918 11.493 22.744 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.047 12.248 23.493 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.331 12.398 21.641 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.252 12.632 22.624 1.00 0.00 C ATOM 0 H ILE A 32 21.941 9.481 24.572 1.00 0.00 H new ATOM 0 HA ILE A 32 20.274 11.888 24.069 1.00 0.00 H new ATOM 0 HB ILE A 32 22.355 10.603 22.291 1.00 0.00 H new ATOM 0 HG12 ILE A 32 22.630 13.155 23.931 1.00 0.00 H new ATOM 0 HG13 ILE A 32 23.395 11.626 24.318 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.131 12.729 20.978 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.592 11.839 21.067 1.00 0.00 H new ATOM 0 HG23 ILE A 32 20.855 13.266 22.097 1.00 0.00 H new ATOM 0 HD11 ILE A 32 24.988 13.155 23.234 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.701 11.731 22.206 1.00 0.00 H new ATOM 0 HD13 ILE A 32 23.924 13.283 21.814 1.00 0.00 H new ATOM 488 N LEU A 33 19.883 8.785 23.097 1.00 0.00 N ATOM 489 CA LEU A 33 18.938 7.821 22.525 1.00 0.00 C ATOM 490 C LEU A 33 17.506 8.061 23.009 1.00 0.00 C ATOM 491 O LEU A 33 16.586 8.014 22.200 1.00 0.00 O ATOM 492 CB LEU A 33 19.402 6.389 22.854 1.00 0.00 C ATOM 493 CG LEU A 33 18.465 5.284 22.321 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.355 5.299 20.794 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.979 3.923 22.786 1.00 0.00 C ATOM 0 H LEU A 33 20.654 8.342 23.597 1.00 0.00 H new ATOM 0 HA LEU A 33 18.926 7.956 21.443 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.398 6.237 22.439 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.489 6.286 23.936 1.00 0.00 H new ATOM 0 HG LEU A 33 17.468 5.473 22.719 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.685 4.503 20.470 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.961 6.261 20.467 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.341 5.144 20.357 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.321 3.139 22.412 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.987 3.764 22.403 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.997 3.894 23.875 1.00 0.00 H new ATOM 507 N ASN A 34 17.312 8.368 24.295 1.00 0.00 N ATOM 508 CA ASN A 34 15.999 8.704 24.854 1.00 0.00 C ATOM 509 C ASN A 34 15.310 9.865 24.107 1.00 0.00 C ATOM 510 O ASN A 34 14.130 9.754 23.777 1.00 0.00 O ATOM 511 CB ASN A 34 16.123 8.958 26.371 1.00 0.00 C ATOM 512 CG ASN A 34 17.240 9.917 26.752 1.00 0.00 C ATOM 513 OD1 ASN A 34 18.369 9.513 26.976 1.00 0.00 O ATOM 514 ND2 ASN A 34 16.988 11.205 26.815 1.00 0.00 N ATOM 0 H ASN A 34 18.066 8.391 24.982 1.00 0.00 H new ATOM 0 HA ASN A 34 15.340 7.848 24.708 1.00 0.00 H new ATOM 0 HB2 ASN A 34 15.177 9.354 26.740 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.289 8.006 26.875 1.00 0.00 H new ATOM 0 HD21 ASN A 34 17.734 11.860 27.050 1.00 0.00 H new ATOM 0 HD22 ASN A 34 16.046 11.550 26.629 1.00 0.00 H new ATOM 521 N GLN A 35 16.032 10.941 23.772 1.00 0.00 N ATOM 522 CA GLN A 35 15.463 12.076 23.035 1.00 0.00 C ATOM 523 C GLN A 35 15.050 11.687 21.606 1.00 0.00 C ATOM 524 O GLN A 35 13.965 12.079 21.163 1.00 0.00 O ATOM 525 CB GLN A 35 16.443 13.260 23.039 1.00 0.00 C ATOM 526 CG GLN A 35 15.792 14.530 22.465 1.00 0.00 C ATOM 527 CD GLN A 35 16.715 15.743 22.558 1.00 0.00 C ATOM 528 OE1 GLN A 35 17.489 16.042 21.657 1.00 0.00 O ATOM 529 NE2 GLN A 35 16.672 16.491 23.641 1.00 0.00 N ATOM 0 H GLN A 35 17.020 11.050 24.002 1.00 0.00 H new ATOM 0 HA GLN A 35 14.551 12.384 23.547 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.781 13.451 24.058 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.326 13.005 22.453 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.523 14.359 21.423 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.867 14.737 23.003 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.032 16.254 24.399 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.278 17.307 23.721 1.00 0.00 H new ATOM 538 N HIS A 36 15.854 10.876 20.902 1.00 0.00 N ATOM 539 CA HIS A 36 15.425 10.308 19.620 1.00 0.00 C ATOM 540 C HIS A 36 14.193 9.417 19.803 1.00 0.00 C ATOM 541 O HIS A 36 13.217 9.584 19.085 1.00 0.00 O ATOM 542 CB HIS A 36 16.546 9.522 18.916 1.00 0.00 C ATOM 543 CG HIS A 36 16.138 9.128 17.509 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.122 9.972 16.425 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.606 7.934 17.087 1.00 0.00 C ATOM 546 CE1 HIS A 36 15.597 9.316 15.380 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.246 8.055 15.725 1.00 0.00 N ATOM 0 H HIS A 36 16.792 10.603 21.195 1.00 0.00 H new ATOM 0 HA HIS A 36 15.167 11.151 18.979 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.451 10.128 18.879 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.784 8.628 19.492 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.483 7.050 17.695 1.00 0.00 H new ATOM 0 HE1 HIS A 36 15.471 9.738 14.394 1.00 0.00 H new ATOM 0 HE2 HIS A 36 14.815 7.346 15.131 1.00 0.00 H new ATOM 555 N GLN A 37 14.209 8.505 20.777 1.00 0.00 N ATOM 556 CA GLN A 37 13.166 7.502 20.981 1.00 0.00 C ATOM 557 C GLN A 37 11.785 8.120 21.258 1.00 0.00 C ATOM 558 O GLN A 37 10.799 7.649 20.693 1.00 0.00 O ATOM 559 CB GLN A 37 13.623 6.533 22.085 1.00 0.00 C ATOM 560 CG GLN A 37 12.847 5.209 22.080 1.00 0.00 C ATOM 561 CD GLN A 37 13.536 4.161 22.954 1.00 0.00 C ATOM 562 OE1 GLN A 37 13.127 3.864 24.070 1.00 0.00 O ATOM 563 NE2 GLN A 37 14.617 3.564 22.489 1.00 0.00 N ATOM 0 H GLN A 37 14.964 8.443 21.460 1.00 0.00 H new ATOM 0 HA GLN A 37 13.028 6.943 20.056 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.686 6.325 21.961 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.503 7.014 23.056 1.00 0.00 H new ATOM 0 HG2 GLN A 37 11.833 5.378 22.441 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.764 4.837 21.059 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.971 3.800 21.562 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.099 2.867 23.057 1.00 0.00 H new ATOM 572 N GLU A 38 11.696 9.208 22.036 1.00 0.00 N ATOM 573 CA GLU A 38 10.430 9.940 22.206 1.00 0.00 C ATOM 574 C GLU A 38 9.940 10.588 20.896 1.00 0.00 C ATOM 575 O GLU A 38 8.774 10.425 20.536 1.00 0.00 O ATOM 576 CB GLU A 38 10.528 11.018 23.303 1.00 0.00 C ATOM 577 CG GLU A 38 10.871 10.519 24.717 1.00 0.00 C ATOM 578 CD GLU A 38 10.060 9.284 25.161 1.00 0.00 C ATOM 579 OE1 GLU A 38 8.806 9.329 25.127 1.00 0.00 O ATOM 580 OE2 GLU A 38 10.670 8.265 25.570 1.00 0.00 O1- ATOM 0 H GLU A 38 12.481 9.600 22.556 1.00 0.00 H new ATOM 0 HA GLU A 38 9.700 9.190 22.511 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.284 11.744 23.003 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.577 11.548 23.348 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.933 10.277 24.758 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.700 11.328 25.428 1.00 0.00 H new ATOM 587 N LYS A 39 10.813 11.290 20.155 1.00 0.00 N ATOM 588 CA LYS A 39 10.457 11.961 18.886 1.00 0.00 C ATOM 589 C LYS A 39 10.086 10.970 17.772 1.00 0.00 C ATOM 590 O LYS A 39 9.079 11.158 17.088 1.00 0.00 O ATOM 591 CB LYS A 39 11.617 12.892 18.468 1.00 0.00 C ATOM 592 CG LYS A 39 11.534 13.438 17.029 1.00 0.00 C ATOM 593 CD LYS A 39 10.270 14.267 16.720 1.00 0.00 C ATOM 594 CE LYS A 39 9.813 14.096 15.264 1.00 0.00 C ATOM 595 NZ LYS A 39 10.781 14.661 14.285 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.791 11.411 20.417 1.00 0.00 H new ATOM 0 HA LYS A 39 9.558 12.555 19.051 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.652 13.735 19.158 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.556 12.349 18.580 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.411 14.056 16.839 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.579 12.599 16.335 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.465 13.965 17.391 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.470 15.320 16.916 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.669 13.036 15.055 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.846 14.581 15.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.422 14.518 13.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.900 15.679 14.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.698 14.182 14.388 1.00 0.00 H new ATOM 609 N CYS A 40 10.888 9.921 17.603 1.00 0.00 N ATOM 610 CA CYS A 40 10.717 8.849 16.626 1.00 0.00 C ATOM 611 C CYS A 40 9.380 8.114 16.867 1.00 0.00 C ATOM 612 O CYS A 40 8.582 7.940 15.940 1.00 0.00 O ATOM 613 CB CYS A 40 11.967 7.954 16.753 1.00 0.00 C ATOM 614 SG CYS A 40 12.275 6.923 15.296 1.00 0.00 S ATOM 0 H CYS A 40 11.721 9.789 18.177 1.00 0.00 H new ATOM 0 HA CYS A 40 10.647 9.213 15.601 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.838 8.585 16.932 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.855 7.310 17.626 1.00 0.00 H new ATOM 0 HG CYS A 40 12.944 7.606 14.415 1.00 0.00 H new ATOM 619 N ARG A 41 9.073 7.791 18.136 1.00 0.00 N ATOM 620 CA ARG A 41 7.775 7.237 18.559 1.00 0.00 C ATOM 621 C ARG A 41 6.613 8.208 18.341 1.00 0.00 C ATOM 622 O ARG A 41 5.573 7.778 17.845 1.00 0.00 O ATOM 623 CB ARG A 41 7.860 6.777 20.024 1.00 0.00 C ATOM 624 CG ARG A 41 6.603 6.017 20.471 1.00 0.00 C ATOM 625 CD ARG A 41 6.774 5.458 21.888 1.00 0.00 C ATOM 626 NE ARG A 41 5.620 4.619 22.274 1.00 0.00 N ATOM 627 CZ ARG A 41 4.477 5.016 22.808 1.00 0.00 C ATOM 628 NH1 ARG A 41 4.239 6.264 23.106 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 3.535 4.151 23.054 1.00 0.00 N ATOM 0 H ARG A 41 9.730 7.909 18.908 1.00 0.00 H new ATOM 0 HA ARG A 41 7.561 6.376 17.926 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.733 6.137 20.151 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.005 7.645 20.667 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.741 6.683 20.441 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.400 5.202 19.777 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.689 4.869 21.941 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.882 6.280 22.596 1.00 0.00 H new ATOM 0 HE ARG A 41 5.716 3.617 22.109 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.948 6.975 22.928 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.344 6.528 23.517 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.678 3.165 22.835 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.654 4.459 23.466 1.00 0.00 H new ATOM 643 N TRP A 42 6.767 9.497 18.662 1.00 0.00 N ATOM 644 CA TRP A 42 5.726 10.511 18.431 1.00 0.00 C ATOM 645 C TRP A 42 5.350 10.595 16.947 1.00 0.00 C ATOM 646 O TRP A 42 4.173 10.489 16.602 1.00 0.00 O ATOM 647 CB TRP A 42 6.171 11.882 18.967 1.00 0.00 C ATOM 648 CG TRP A 42 5.086 12.920 19.014 1.00 0.00 C ATOM 649 CD1 TRP A 42 4.354 13.221 20.111 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.572 13.785 17.946 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.423 14.194 19.802 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.501 14.568 18.479 1.00 0.00 C ATOM 653 CE3 TRP A 42 4.893 13.991 16.584 1.00 0.00 C ATOM 654 CZ2 TRP A 42 2.775 15.484 17.703 1.00 0.00 C ATOM 655 CZ3 TRP A 42 4.167 14.904 15.793 1.00 0.00 C ATOM 656 CH2 TRP A 42 3.108 15.646 16.347 1.00 0.00 C ATOM 0 H TRP A 42 7.615 9.869 19.089 1.00 0.00 H new ATOM 0 HA TRP A 42 4.835 10.206 18.979 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.573 11.751 19.971 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.984 12.254 18.344 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.479 12.768 21.084 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.760 14.586 20.471 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.709 13.439 16.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.971 16.057 18.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.426 15.035 14.753 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.552 16.338 15.732 1.00 0.00 H new ATOM 667 N LEU A 43 6.351 10.697 16.061 1.00 0.00 N ATOM 668 CA LEU A 43 6.143 10.727 14.613 1.00 0.00 C ATOM 669 C LEU A 43 5.471 9.439 14.112 1.00 0.00 C ATOM 670 O LEU A 43 4.470 9.513 13.402 1.00 0.00 O ATOM 671 CB LEU A 43 7.494 10.970 13.911 1.00 0.00 C ATOM 672 CG LEU A 43 7.362 11.241 12.400 1.00 0.00 C ATOM 673 CD1 LEU A 43 6.795 12.637 12.119 1.00 0.00 C ATOM 674 CD2 LEU A 43 8.728 11.142 11.724 1.00 0.00 C ATOM 0 H LEU A 43 7.332 10.761 16.334 1.00 0.00 H new ATOM 0 HA LEU A 43 5.465 11.545 14.370 1.00 0.00 H new ATOM 0 HB2 LEU A 43 7.992 11.818 14.382 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.134 10.101 14.062 1.00 0.00 H new ATOM 0 HG LEU A 43 6.679 10.490 12.003 1.00 0.00 H new ATOM 0 HD11 LEU A 43 6.718 12.788 11.042 1.00 0.00 H new ATOM 0 HD12 LEU A 43 5.807 12.726 12.570 1.00 0.00 H new ATOM 0 HD13 LEU A 43 7.457 13.391 12.545 1.00 0.00 H new ATOM 0 HD21 LEU A 43 8.621 11.336 10.657 1.00 0.00 H new ATOM 0 HD22 LEU A 43 9.404 11.878 12.160 1.00 0.00 H new ATOM 0 HD23 LEU A 43 9.136 10.142 11.872 1.00 0.00 H new ATOM 686 N ALA A 44 5.974 8.265 14.510 1.00 0.00 N ATOM 687 CA ALA A 44 5.412 6.970 14.121 1.00 0.00 C ATOM 688 C ALA A 44 3.956 6.774 14.600 1.00 0.00 C ATOM 689 O ALA A 44 3.130 6.231 13.862 1.00 0.00 O ATOM 690 CB ALA A 44 6.330 5.864 14.656 1.00 0.00 C ATOM 0 H ALA A 44 6.790 8.188 15.117 1.00 0.00 H new ATOM 0 HA ALA A 44 5.365 6.927 13.033 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.928 4.890 14.376 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.327 5.981 14.230 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.389 5.934 15.742 1.00 0.00 H new ATOM 696 N SER A 45 3.625 7.247 15.807 1.00 0.00 N ATOM 697 CA SER A 45 2.268 7.216 16.369 1.00 0.00 C ATOM 698 C SER A 45 1.305 8.141 15.607 1.00 0.00 C ATOM 699 O SER A 45 0.202 7.721 15.242 1.00 0.00 O ATOM 700 CB SER A 45 2.325 7.600 17.853 1.00 0.00 C ATOM 701 OG SER A 45 1.061 7.434 18.479 1.00 0.00 O ATOM 0 H SER A 45 4.308 7.672 16.435 1.00 0.00 H new ATOM 0 HA SER A 45 1.880 6.203 16.265 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.068 6.986 18.361 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.648 8.637 17.950 1.00 0.00 H new ATOM 0 HG SER A 45 1.128 7.685 19.424 1.00 0.00 H new ATOM 707 N SER A 46 1.724 9.374 15.297 1.00 0.00 N ATOM 708 CA SER A 46 0.933 10.332 14.505 1.00 0.00 C ATOM 709 C SER A 46 0.786 9.936 13.027 1.00 0.00 C ATOM 710 O SER A 46 -0.252 10.217 12.421 1.00 0.00 O ATOM 711 CB SER A 46 1.541 11.738 14.605 1.00 0.00 C ATOM 712 OG SER A 46 1.417 12.238 15.928 1.00 0.00 O ATOM 0 H SER A 46 2.629 9.741 15.590 1.00 0.00 H new ATOM 0 HA SER A 46 -0.069 10.322 14.934 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.592 11.708 14.318 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.039 12.409 13.907 1.00 0.00 H new ATOM 0 HG SER A 46 1.810 13.134 15.977 1.00 0.00 H new